(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C13H16FN3O2 — CID 90441882

IUPAC(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]1(c2cc(N)ccc2F)N=C(N)OC2C[C@@H]21
InChIInChI=1S/C13H16FN3O2/c1-18-6-13(8-4-7(15)2-3-10(8)14)9-5-11(9)19-12(16)17-13/h2-4,9,11H,5-6,15H2,1H3,(H2,16,17)/t9-,11?,13+/m0/s1
InChIKeyYMFMTVHDJZJXFR-PXVZOOEYSA-N
MW265.29 g/mol
LogP0.98
Rot. Bonds3

About (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90441882) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90441882
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]1(c2cc(N)ccc2F)N=C(N)OC2C[C@@H]21
InChIInChI=1S/C13H16FN3O2/c1-18-6-13(8-4-7(15)2-3-10(8)14)9-5-11(9)19-12(16)17-13/h2-4,9,11H,5-6,15H2,1H3,(H2,16,17)/t9-,11?,13+/m0/s1
InChIKeyYMFMTVHDJZJXFR-PXVZOOEYSA-N
XLogP0.98
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90441882) is (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[C@]1(c2cc(N)ccc2F)N=C(N)OC2C[C@@H]21.
What is the InChIKey of (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is YMFMTVHDJZJXFR-PXVZOOEYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-18-6-13(8-4-7(15)2-3-10(8)14)9-5-11(9)19-12(16)17-13/h2-4,9,11H,5-6,15H2,1H3,(H2,16,17)/t9-,11?,13+/m0/s1.
What are the key properties of (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 265.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90441882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).